Molecule card · MolClass #15848
2062339
2062339: molecular structure, identifiers, source datasets and 0 saved model results in MolClass.
1 source records · 0 model builds with saved results
Explore classification modelsStructure and identifiers
- MolClass ID
- 15848
- InChIKey
- JVVUULRMCUVPRN-UHFFFAOYSA-N
- Canonical SMILES
- Cn1cnnc1SCC(=O)NC2CC2
- Standard InChI
- InChI=1S/C8H12N4OS/c1-12-5-9-11-8(12)14-4-7(13)10-6-2-3-6/h5-6H,2-4H2,1H3,(H,10,13)
- Stored Murcko scaffold
- n1nc(SC[CH]NC2CC2)[nH]c1
Registry normalization: MIGRATED_RAW. A registry entry does not establish drug approval or clinical use.
Molecules with the same Murcko scaffold
Exact matches to the stored ring-and-linker framework. Sharing a scaffold does not by itself establish activity or applicability to a model.
No other molecules currently have this stored scaffold.
Calculated molecular properties
Stored descriptor calculations, not measured experimental values.
- Hydrogen bond acceptors
- 2
- CDK 2.12 · 2026-08-19
- Hydrogen bond donors
- 1
- CDK 2.12 · 2026-08-19
- Rotatable bonds
- 5
- CDK 2.12 · 2026-08-19
- Topological polar surface area
- 85.11 Ų
- CDK 2.12 · 2026-08-19
- Molecular weight
- 212.273 g/mol
- CDK 2.12 · 2026-08-19
- XLogP
- 0.767
- CDK 2.12 · 2026-08-19
Saved model predictions
Computational predictions, not experimental measurements or clinical guidance. Results depend on the model build; applicability indicates similarity to its training chemistry.
No saved predictions yet. Explore classification models to choose a prediction.
Source datasets
Dataset registrations and identifiers stored in MolClass.
Auto-fluorescence Prediction
Dataset #13 · 2062339